Eur. Phys. J. B (2017) 90: 51
https://doi.org/10.1140/epjb/e2017-70548-3

Regular Article

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

¹ Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU, 20018 San Sebastián, Spain
² Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Via Archirafi 36, 90123 Palerme, Italy
³ Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany

^a e-mail: philipp.wopperer@ehu.es

Received: 19 September 2016
Received in final form: 26 December 2016
Published online: 22 March 2017

Abstract

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C₆₀ fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.